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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Histone deacetylase 1' and Ligand = 'BDBM27189'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Histone deacetylase 1


(Homo sapiens (Human))		BDBM27189
PNG
(triazole-linked clarithromycin-based compound, 24e)
Show SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)Cc2ccc(cc2)-c2cn(CCCCCCCC(=O)NO)nn2)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
Show InChI InChI=1S/C54H89N5O15/c1-14-41-54(10,66)47(63)33(4)44(61)31(2)27-53(9,69-13)49(34(5)46(35(6)50(65)72-41)73-43-28-52(8,68-12)48(64)36(7)71-43)74-51-45(62)40(26-32(3)70-51)58(11)29-37-21-23-38(24-22-37)39-30-59(57-55-39)25-19-17-15-16-18-20-42(60)56-67/h21-24,30-36,40-41,43,45-49,51,62-64,66-67H,14-20,25-29H2,1-13H3,(H,56,60)/t31-,32-,33+,34+,35-,36+,40+,41-,43+,45-,46+,47-,48+,49-,51+,52-,53-,54-/m1/s1
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MMDB

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Similars
Article
PubMed
n/an/a 55.6n/an/an/an/a8.037



Georgia Institute of Technology



Assay Description
The Fluor-de-Lys HDAC activity assay kit (Biomol) was used. Purified recombinant HDAC enzyme was incubated with Fluor-de-Lys substrate in the presenc...

J Med Chem 52: 456-68 (2009)


Article DOI: 10.1021/jm801128g
BindingDB Entry DOI: 10.7270/Q2542KXF
More data for this
Ligand-Target Pair